2-(5-fluoro-2-methoxyphenyl)-2-[4-(prop-2-en-1-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 367959
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: c1(C(N2CCN(CC2)CC=C)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)N1CCN(CC1)CC=C)F
• InChI: InChI=1S/C16H21FN2O3/c1-3-6-18-7-9-19(10-8-18)15(16(20)21)13-11-12(17)4-5-14(13)22-2/h3-5,11,15H,1,6-10H2,2H3,(H,20,21)
• InChIKey: VUELKFUBZMVOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[4-(prop-2-en-1-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[4-(prop-2-en-1-yl)piperazin-1-yl]acetic acid
• 别名: (4-allylpiperazin-1-yl)(5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8657887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46130326
• LogD (pH = 7.4): -0.75826895
• Log P: -0.4693797
• 摩尔折射率: 82.323 cm^3
• 极化性: 31.69271 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6